data_NM4 # _chem_comp.id NM4 _chem_comp.name "(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-20 _chem_comp.pdbx_modified_date 2019-05-24 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 463.959 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NM4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6P0R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal NM4 C1 C1 C 0 1 Y N N 43.411 5.354 28.319 -7.289 0.220 -0.357 C1 NM4 1 NM4 N1 N1 N 0 1 N N N 52.744 9.080 26.814 2.674 0.305 0.766 N1 NM4 2 NM4 O1 O1 O 0 1 N N N 46.840 5.836 29.630 -4.254 2.208 -0.043 O1 NM4 3 NM4 N2 N2 N 0 1 N N N 55.066 11.355 27.080 6.246 0.039 0.248 N2 NM4 4 NM4 C3 C2 C 0 1 Y N N 45.737 5.815 28.814 -5.082 1.133 -0.123 C3 NM4 5 NM4 C4 C3 C 0 1 N N N 46.723 5.333 30.970 -4.859 3.500 -0.124 C4 NM4 6 NM4 N4 N3 N 0 1 Y N N 48.274 7.085 27.890 -2.175 0.607 0.215 N4 NM4 7 NM4 C5 C4 C 0 1 Y N N 43.596 5.911 27.056 -6.771 -1.067 -0.275 C5 NM4 8 NM4 C6 C5 C 0 1 Y N N 44.818 6.414 26.667 -5.413 -1.259 -0.118 C6 NM4 9 NM4 C7 C6 C 0 1 Y N N 45.916 6.371 27.527 -4.559 -0.161 -0.041 C7 NM4 10 NM4 C8 C7 C 0 1 Y N N 47.203 6.907 27.032 -3.099 -0.364 0.128 C8 NM4 11 NM4 C11 C8 C 0 1 Y N N 50.547 8.110 27.528 0.307 0.615 0.494 C11 NM4 12 NM4 C12 C9 C 0 1 Y N N 51.356 8.709 26.540 1.393 -0.222 0.632 C12 NM4 13 NM4 C14 C10 C 0 1 N N N 54.896 8.969 27.746 4.496 1.798 0.327 C14 NM4 14 NM4 C15 C11 C 0 1 N N S 54.941 9.967 26.600 5.080 0.530 0.995 C15 NM4 15 NM4 C22 C12 C 0 1 N N N 53.642 9.692 25.831 3.911 -0.475 0.913 C22 NM4 16 NM4 C23 C13 C 0 1 Y N N 50.794 8.899 25.236 1.195 -1.620 0.634 C23 NM4 17 NM4 C24 C14 C 0 1 Y N N 49.551 8.516 24.898 -0.046 -2.128 0.503 C24 NM4 18 NM4 CL CL1 CL 0 0 N N N 42.273 5.971 25.942 -7.833 -2.436 -0.371 CL NM4 19 NM4 O O2 O 0 1 N N N 42.150 4.902 28.606 -8.627 0.403 -0.512 O NM4 20 NM4 C C15 C 0 1 N N N 41.972 4.089 29.774 -9.093 1.752 -0.583 C NM4 21 NM4 C2 C16 C 0 1 Y N N 44.492 5.308 29.197 -6.445 1.317 -0.276 C2 NM4 22 NM4 C10 C17 C 0 1 Y N N 49.219 7.685 27.165 -0.977 0.056 0.360 C10 NM4 23 NM4 N N4 N 0 1 Y N N 48.775 7.893 25.863 -1.129 -1.308 0.366 N NM4 24 NM4 C9 C18 C 0 1 Y N N 47.505 7.375 25.780 -2.468 -1.566 0.220 C9 NM4 25 NM4 C13 C19 C 0 1 N N N 53.418 8.899 28.108 3.015 1.739 0.778 C13 NM4 26 NM4 H1 H1 H 0 1 N N N 55.092 11.523 28.066 6.330 -0.964 0.328 H1 NM4 27 NM4 H4 H4 H 0 1 N N N 47.692 5.423 31.482 -4.089 4.267 -0.047 H4 NM4 28 NM4 H5 H5 H 0 1 N N N 45.965 5.915 31.515 -5.377 3.600 -1.078 H5 NM4 29 NM4 H6 H6 H 0 1 N N N 46.422 4.275 30.940 -5.573 3.619 0.691 H6 NM4 30 NM4 H7 H7 H 0 1 N N N 44.928 6.847 25.684 -5.013 -2.260 -0.054 H7 NM4 31 NM4 H8 H8 H 0 1 N N N 50.915 7.973 28.534 0.440 1.687 0.491 H8 NM4 32 NM4 H9 H9 H 0 1 N N N 55.268 7.985 27.424 4.983 2.699 0.700 H9 NM4 33 NM4 H10 H10 H 0 1 N N N 55.492 9.325 28.599 4.577 1.735 -0.758 H10 NM4 34 NM4 H11 H11 H 0 1 N N N 55.794 9.725 25.950 5.344 0.727 2.033 H11 NM4 35 NM4 H12 H12 H 0 1 N N N 53.214 10.630 25.447 3.868 -1.069 1.826 H12 NM4 36 NM4 H13 H13 H 0 1 N N N 53.826 9.003 24.994 4.043 -1.128 0.050 H13 NM4 37 NM4 H14 H14 H 0 1 N N N 51.403 9.377 24.483 2.040 -2.283 0.740 H14 NM4 38 NM4 H15 H15 H 0 1 N N N 49.168 8.689 23.903 -0.186 -3.199 0.506 H15 NM4 39 NM4 H16 H16 H 0 1 N N N 40.913 3.807 29.867 -8.830 2.276 0.336 H16 NM4 40 NM4 H17 H17 H 0 1 N N N 42.586 3.181 29.686 -8.628 2.253 -1.432 H17 NM4 41 NM4 H18 H18 H 0 1 N N N 42.281 4.655 30.665 -10.176 1.756 -0.706 H18 NM4 42 NM4 H19 H19 H 0 1 N N N 44.367 4.878 30.180 -6.852 2.316 -0.336 H19 NM4 43 NM4 H20 H20 H 0 1 N N N 46.873 7.343 24.905 -2.933 -2.540 0.185 H20 NM4 44 NM4 H21 H21 H 0 1 N N N 53.146 9.701 28.810 2.383 2.286 0.078 H21 NM4 45 NM4 H22 H22 H 0 1 N N N 53.166 7.924 28.550 2.909 2.146 1.784 H22 NM4 46 NM4 C16 C20 C 0 1 N N N ? ? ? 7.475 0.708 0.693 C16 NM4 47 NM4 C17 C21 C 0 1 Y N N ? ? ? 8.647 0.180 -0.094 C17 NM4 48 NM4 C18 C22 C 0 1 Y N N ? ? ? 9.033 0.781 -1.283 C18 NM4 49 NM4 C19 C23 C 0 1 Y N N ? ? ? 10.113 0.269 -1.976 C19 NM4 50 NM4 N3 N5 N 0 1 Y N N ? ? ? 10.773 -0.778 -1.520 N3 NM4 51 NM4 C21 C24 C 0 1 Y N N ? ? ? 10.435 -1.374 -0.394 C21 NM4 52 NM4 C25 C25 C 0 1 Y N N ? ? ? 9.369 -0.915 0.357 C25 NM4 53 NM4 H2 H2 H 0 1 N N N ? ? ? 7.384 1.782 0.531 H2 NM4 54 NM4 H3 H3 H 0 1 N N N ? ? ? 7.632 0.512 1.753 H3 NM4 55 NM4 H23 H23 H 0 1 N N N ? ? ? 8.496 1.637 -1.662 H23 NM4 56 NM4 H24 H24 H 0 1 N N N ? ? ? 10.420 0.731 -2.903 H24 NM4 57 NM4 H25 H25 H 0 1 N N N ? ? ? 10.999 -2.229 -0.052 H25 NM4 58 NM4 H26 H26 H 0 1 N N N ? ? ? 9.097 -1.407 1.279 H26 NM4 59 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal NM4 C24 C23 DOUB Y N 1 NM4 C24 N SING Y N 2 NM4 C23 C12 SING Y N 3 NM4 C9 N SING Y N 4 NM4 C9 C8 DOUB Y N 5 NM4 C22 C15 SING N N 6 NM4 C22 N1 SING N N 7 NM4 N C10 SING Y N 8 NM4 CL C5 SING N N 9 NM4 C12 N1 SING N N 10 NM4 C12 C11 DOUB Y N 11 NM4 C15 N2 SING N N 12 NM4 C15 C14 SING N N 13 NM4 C6 C5 DOUB Y N 14 NM4 C6 C7 SING Y N 15 NM4 N1 C13 SING N N 16 NM4 C8 C7 SING N N 17 NM4 C8 N4 SING Y N 18 NM4 C5 C1 SING Y N 19 NM4 C10 C11 SING Y N 20 NM4 C10 N4 DOUB Y N 21 NM4 C7 C3 DOUB Y N 22 NM4 C14 C13 SING N N 23 NM4 C1 O SING N N 24 NM4 C1 C2 DOUB Y N 25 NM4 O C SING N N 26 NM4 C3 C2 SING Y N 27 NM4 C3 O1 SING N N 28 NM4 O1 C4 SING N N 29 NM4 N2 H1 SING N N 30 NM4 C4 H4 SING N N 31 NM4 C4 H5 SING N N 32 NM4 C4 H6 SING N N 33 NM4 C6 H7 SING N N 34 NM4 C11 H8 SING N N 35 NM4 C14 H9 SING N N 36 NM4 C14 H10 SING N N 37 NM4 C15 H11 SING N N 38 NM4 C22 H12 SING N N 39 NM4 C22 H13 SING N N 40 NM4 C23 H14 SING N N 41 NM4 C24 H15 SING N N 42 NM4 C H16 SING N N 43 NM4 C H17 SING N N 44 NM4 C H18 SING N N 45 NM4 C2 H19 SING N N 46 NM4 C9 H20 SING N N 47 NM4 C13 H21 SING N N 48 NM4 C13 H22 SING N N 49 NM4 N2 C16 SING N N 50 NM4 C16 C17 SING N N 51 NM4 C17 C18 SING Y N 52 NM4 C18 C19 DOUB Y N 53 NM4 C19 N3 SING Y N 54 NM4 N3 C21 DOUB Y N 55 NM4 C21 C25 SING Y N 56 NM4 C25 C17 DOUB Y N 57 NM4 C16 H2 SING N N 58 NM4 C16 H3 SING N N 59 NM4 C18 H23 SING N N 60 NM4 C19 H24 SING N N 61 NM4 C21 H25 SING N N 62 NM4 C25 H26 SING N N 63 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor NM4 SMILES ACDLabs 12.01 "c1(OC)cc(OC)c(cc1Cl)c5nc4cc(N3CCC(NCc2ccncc2)C3)ccn4c5" NM4 InChI InChI 1.03 "InChI=1S/C25H26ClN5O2/c1-32-23-13-24(33-2)21(26)12-20(23)22-16-31-10-6-19(11-25(31)29-22)30-9-5-18(15-30)28-14-17-3-7-27-8-4-17/h3-4,6-8,10-13,16,18,28H,5,9,14-15H2,1-2H3/t18-/m0/s1" NM4 InChIKey InChI 1.03 YDTCRGKEOJGNHD-SFHVURJKSA-N NM4 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5" NM4 SMILES CACTVS 3.385 "COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[CH](C4)NCc5ccncc5" NM4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(c(cc1c2cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5)Cl)OC" NM4 SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(c(cc1c2cn3ccc(cc3n2)N4CCC(C4)NCc5ccncc5)Cl)OC" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier NM4 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine" NM4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-1-[2-(5-chloranyl-2,4-dimethoxy-phenyl)imidazo[1,2-a]pyridin-7-yl]-~{N}-(pyridin-4-ylmethyl)pyrrolidin-3-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NM4 "Create component" 2019-05-20 RCSB NM4 "Initial release" 2019-05-29 RCSB ##